magnesium;2-[(4-nitrophenyl)methyl]propanedioate;dihydrate

C10H11MgNO8 — CID 139719111

IUPACmagnesium;2-[(4-nitrophenyl)methyl]propanedioate;dihydrate
SMILESO.O.O=C([O-])C(Cc1ccc([N+](=O)[O-])cc1)C(=O)[O-].[Mg+2]
InChIInChI=1S/C10H9NO6.Mg.2H2O/c12-9(13)8(10(14)15)5-6-1-3-7(4-2-6)11(16)17;;;/h1-4,8H,5H2,(H,12,13)(H,14,15);;2*1H2/q;+2;;/p-2
InChIKeyMXTHHUUBLZGALB-UHFFFAOYSA-L
MW297.50 g/mol
LogP-3.78
Rot. Bonds5

About magnesium;2-[(4-nitrophenyl)methyl]propanedioate;dihydrate

magnesium;2-[(4-nitrophenyl)methyl]propanedioate;dihydrate (PubChem CID 139719111) has the molecular formula C10H11MgNO8 and a molecular weight of 297.50 g/mol. Its IUPAC name is magnesium;2-[(4-nitrophenyl)methyl]propanedioate;dihydrate.

Molecular Properties

Compound Namemagnesium;2-[(4-nitrophenyl)methyl]propanedioate;dihydrate
PubChem CID139719111
Molecular FormulaC10H11MgNO8
Molecular Weight297.50 g/mol
Exact Mass297.03
IUPAC Namemagnesium;2-[(4-nitrophenyl)methyl]propanedioate;dihydrate
SMILESO.O.O=C([O-])C(Cc1ccc([N+](=O)[O-])cc1)C(=O)[O-].[Mg+2]
InChIInChI=1S/C10H9NO6.Mg.2H2O/c12-9(13)8(10(14)15)5-6-1-3-7(4-2-6)11(16)17;;;/h1-4,8H,5H2,(H,12,13)(H,14,15);;2*1H2/q;+2;;/p-2
InChIKeyMXTHHUUBLZGALB-UHFFFAOYSA-L
XLogP-3.78
TPSA186.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.50
LogP ≤ 5-3.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-cyano-3-(4-nitrophenyl)propanoate
CID 20500779
potassium 2-(4-nitrophenyl)acetate
CID 15261201
methyl (2S)-2-[(4-nitrophenyl)methyl]-3-oxobutanoate
CID 129386294
(1R)-1,2-bis(4-nitrophenyl)ethanol
CID 7046140
(2S,3R)-3-amino-2-hydroxy-4-(4-nitrophenyl)butanoic acid
CID 45157639
1-nitro-2-(4-nitrophenyl)ethanamine
CID 87584339
3-(4-nitrophenyl)propanoate
CID 6923582
(3S)-3-methyl-4-(4-nitrophenyl)butanoic acid
CID 70958911
(2R)-2-hydroxy-4-methyl-1-(4-nitrophenyl)pentan-3-one
CID 130433876
2-(hydroxyamino)-3-(4-nitrophenyl)propanoic acid
CID 87126063
2,3-dimethyl-4-(4-nitrophenyl)butanoic acid
CID 70037704
5-methyl-1-(4-nitrophenyl)hexan-2-ol
CID 63017698

Frequently Asked Questions

What is the IUPAC name of magnesium;2-[(4-nitrophenyl)methyl]propanedioate;dihydrate?
The IUPAC name of magnesium;2-[(4-nitrophenyl)methyl]propanedioate;dihydrate (CID 139719111) is magnesium;2-[(4-nitrophenyl)methyl]propanedioate;dihydrate.
What is the SMILES notation for magnesium;2-[(4-nitrophenyl)methyl]propanedioate;dihydrate?
The canonical SMILES for magnesium;2-[(4-nitrophenyl)methyl]propanedioate;dihydrate is O.O.O=C([O-])C(Cc1ccc([N+](=O)[O-])cc1)C(=O)[O-].[Mg+2].
What is the InChIKey of magnesium;2-[(4-nitrophenyl)methyl]propanedioate;dihydrate?
The InChIKey is MXTHHUUBLZGALB-UHFFFAOYSA-L. The full InChI is InChI=1S/C10H9NO6.Mg.2H2O/c12-9(13)8(10(14)15)5-6-1-3-7(4-2-6)11(16)17;;;/h1-4,8H,5H2,(H,12,13)(H,14,15);;2*1H2/q;+2;;/p-2.
What are the key properties of magnesium;2-[(4-nitrophenyl)methyl]propanedioate;dihydrate?
magnesium;2-[(4-nitrophenyl)methyl]propanedioate;dihydrate has a molecular weight of 297.50 g/mol, XLogP of -3.78, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for magnesium;2-[(4-nitrophenyl)methyl]propanedioate;dihydrate is sourced from PubChem (CID 139719111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).